(3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C16H23F3N6O4 — CID 155866754

IUPAC(3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN1C[C@@H]2CN(C(=O)c3ncn(C)n3)C[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N6O2.C2HF3O2/c1-17(2)4-5-19-6-10-7-20(8-11(10)13(19)21)14(22)12-15-9-18(3)16-12;3-2(4,5)1(6)7/h9-11H,4-8H2,1-3H3;(H,6,7)/t10-,11+;/m1./s1
InChIKeyFDRHTIAIQUAAJL-DHXVBOOMSA-N
MW420.39 g/mol
LogP-0.46
Rot. Bonds4

About (3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155866754) has the molecular formula C16H23F3N6O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is (3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155866754
Molecular FormulaC16H23F3N6O4
Molecular Weight420.39 g/mol
Exact Mass420.17
IUPAC Name(3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN1C[C@@H]2CN(C(=O)c3ncn(C)n3)C[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N6O2.C2HF3O2/c1-17(2)4-5-19-6-10-7-20(8-11(10)13(19)21)14(22)12-15-9-18(3)16-12;3-2(4,5)1(6)7/h9-11H,4-8H2,1-3H3;(H,6,7)/t10-,11+;/m1./s1
InChIKeyFDRHTIAIQUAAJL-DHXVBOOMSA-N
XLogP-0.46
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155866754) is (3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is CN(C)CCN1C[C@@H]2CN(C(=O)c3ncn(C)n3)C[C@@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is FDRHTIAIQUAAJL-DHXVBOOMSA-N. The full InChI is InChI=1S/C14H22N6O2.C2HF3O2/c1-17(2)4-5-19-6-10-7-20(8-11(10)13(19)21)14(22)12-15-9-18(3)16-12;3-2(4,5)1(6)7/h9-11H,4-8H2,1-3H3;(H,6,7)/t10-,11+;/m1./s1.
What are the key properties of (3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 420.39 g/mol, XLogP of -0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).